First principle calculations of photocatalytic properties of bismuth oxyhalides considering van der Waals correction

The photocatalytic properties of bismuth oxyhalides are explored via first principle calculations by incorporating van der Waals correction in this letter. Geometries calculations without the correction were not converged which resulted into bloated volumes. When van der Waals correction is introduced, the energy convergence analysis reveals that the optimized geometries align well with the experimental results. Based on the updated geometries with the correction, the photocatalytic properties of bismuth oxyhalides are provided. The band structures and optical properties are only slightly affected by van der Waals forces. We further conclude that van der Waals forces should account for the differences between the single layer and bulk bismuth oxyhalides.

[1]  Qingshan Zhu,et al.  Structural and electronic properties of BiOX (X = F, Cl, Br, I) considering Bi 5f states , 2009 .

[2]  Zhen Zhou,et al.  First-principles studies on facet-dependent photocatalytic properties of bismuth oxyhalides (BiOXs) , 2012 .

[3]  Ying Yu,et al.  Bismuth oxyhalide nanomaterials: layered structures meet photocatalysis. , 2014, Nanoscale.

[4]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[5]  Wen Lai Huang,et al.  Electronic structures and optical properties of BiOX (X = F, Cl, Br, I) via DFT calculations , 2009, J. Comput. Chem..

[6]  Haijun Zhang,et al.  Towards better photocatalysts: first-principles studies of the alloying effects on the photocatalytic activities of bismuth oxyhalides under visible light. , 2012, Physical chemistry chemical physics : PCCP.

[7]  Georg Kresse,et al.  Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids , 2010 .

[8]  Xiaochao Zhang,et al.  DFT+U predictions: The effect of oxygen vacancy on the structural, electronic and photocatalytic properties of Mn-doped BiOCl , 2013 .

[9]  Jun Yi,et al.  The electronic structure and photoluminescence properties of BiOCl:Eu3+ from first-principles calculations , 2014 .

[10]  C. Zheng,et al.  Study of the electronic structure and photocatalytic activity of the BiOCl photocatalyst , 2006 .

[11]  Xiaochao Zhang,et al.  Effects of oxygen vacancy on the electronic structure and absorption spectra of bismuth oxychloride , 2012 .

[12]  Hafner,et al.  Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.

[13]  K. Domen,et al.  Photocatalytic Water Splitting: Recent Progress and Future Challenges , 2010 .

[14]  Qingshan Zhu,et al.  Electronic structures of relaxed BiOX (X = F, Cl, Br, I) photocatalysts , 2008 .

[15]  Wen Lai Huang,et al.  DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states , 2009, J. Comput. Chem..

[16]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[17]  Wenchao Huang.  First-principles determination of the absolute band-edge positions of BiOX (X = F, Cl, Br, I) , 2012 .

[18]  Zongyan Zhao,et al.  Structural, electronic, and optical properties of Eu-doped BiOX (X = F, Cl, Br, I): a DFT+U study. , 2014, Inorganic chemistry.

[19]  Xiaochao Zhang,et al.  First-principles study on the structural, electronic and optical properties of BiOX (X=Cl, Br, I) crystals , 2012 .

[20]  Electronic structure calculations of I and Mn doped BiOCl with modified Becke–Johnson potential , 2014 .

[21]  B. Shan,et al.  Study of structural, electronic and optical properties of tungsten doped bismuth oxychloride by DFT calculations. , 2014, Physical chemistry chemical physics : PCCP.

[22]  Li‐Min Liu,et al.  The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting. , 2014, Physical chemistry chemical physics : PCCP.

[23]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.